ITCMDBv1
IngredientID 15040

Colubrinoside

C50H78O19

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15040
Core Entity Id
19882
Source Entity Count
1
Preferred Name
Colubrinoside
Name En
Pubchem Id
441915
Smiles Canonical
CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)OC(=O)C)OC9C(C(C(CO9)O)O)O)O)OC(=O)C)C)(C)O)C
Molecular Formula
C50H78O19
Molecular Weight
983.1550
Inchikey
XZQXLJBNWHQGAB-OVVKAUKKSA-N
Inchi
InChI=1S/C50H78O19/c1-23(2)16-26-17-48(9,59)41-27-10-11-32-46(7)14-13-33(45(5,6)31(46)12-15-47(32,8)49(27)21-50(41,69-26)62-22-49)66-44-40(64-25(4)53)37(29(55)20-61-44)67-43-36(58)39(38(63-24(3)52)30(18-51)65-43)68-42-35(57)34(56)28(54)19-60-42/h16,26-44,51,54-59H,10-15,17-22H2,1-9H3/t26-,27+,28+,29-,30+,31-,32+,33-,34-,35+,36+,37-,38+,39+,40+,41-,42-,43-,44-,46-,47+,48-,49-,50-/m0/s1
Isomeric Smiles
CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)OC(=O)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)OC(=O)C)C)(C)O)C
Cas Id
87834-10-4
Ob Score
49.8070
Mol Logp
1.7474
Num H Donors
7
Num H Acceptors
19
Num Rotatable Bonds
10
Drug Likeness
0.0930
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Colubrinoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Colubrinoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Colubrinoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Colubrinoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
59871-76-0
Role
alias
Source
HERB_v2
Preferred
No
Name
59871-76-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
87834-10-4
Role
alias
Source
TCMBank
Preferred
No
Name
AC1MIK4Y
Role
alias
Source
TCMBank
Preferred
No
Name
C08937
Role
alias
Source
HERB_v2
Preferred
No
Name
C08937
Role
alias
Source
TCMBank
Preferred
No
Name
C08937
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3826
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3826
Role
alias
Source
HERB_v2
Preferred
No
Name
Colubrinoside (Colubrina arborescens)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Colubrinoside (Colubrina arborescens)
Role
alias
Source
HERB_v2
Preferred
No
Name
Colubrinoside (colubrina asiatica)
Role
alias
Source
TCMBank
Preferred
No
Name
LS-21524
Role
alias
Source
TCMBank
Preferred
No
Name
Q27106205
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106205
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4R,5R,6S)-6-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4R,5R,6S)-6-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-L-Arabinopyranoside, (3beta,16beta,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-beta-D-xylopyranosyl-(1-3)-O-4-O-acetyl-beta-D-glucopyranosyl-(1-3)-, 2-acetate
Role
alias
Source
TCMBank
Preferred
No
Name
colubrinoside
Role
alias
Source
TCMBank
Preferred
No
Name
蛇藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHE TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asian Colubrina
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

59871-76-087834-10-4AC1MIK4YC08937CHEBI:3826Colubrinoside (Colubrina arborescens)Colubrinoside (colubrina asiatica)LS-21524Q27106205[(2R,3R,4R,5R,6S)-6-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetatealpha-L-Arabinopyranoside, (3beta,16beta,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-beta-D-xylopyranosyl-(1-3)-O-4-O-acetyl-beta-D-glucopyranosyl-(1-3)-, 2-acetate蛇藤SHE TENGAsian Colubrina

Cross References

Trusted external identifiers retained for this final record.

Cas
87834-10-4
Herb
HBIN021291
Tcmid
3933
Tcmsp
MOL003409
Sym Map
SMIT05482SMIT14734
Pub Chem
441915
Tcmbank
TCMBANKIN015181TCMBANKIN052513
Itcmdb Generated
ITX-INGREDIENT-48A374329D16

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C50H78O19/c1-23(2)16-26-17-48(9,59)41-27-10-11-32-46(7)14-13-33(45(5,6)31(46)12-15-47(32,8)49(27)21-50(41,69-26)62-22-49)66-44-40(64-25(4)53)37(29(55)20-61-44)67-43-36(58)39(38(63-24(3)52)30(18-51)65-43)68-42-35(57)34(56)28(54)19-60-42/h16,26-44,51,54-59H,10-15,17-22H2,1-9H3/t26-,27+,28+,29-,30+,31-,32+,33-,34-,35+,36+,37-,38+,39+,40+,41-,42-,43-,44-,46-,47+,48-,49-,50-/m0/s1
Mol Wt
983.1550000000005
Cas Id
87834-10-4
Smiles
CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)OC(=O)C)OC9C(C(C(CO9)O)O)O)O)OC(=O)C)C)(C)O)C
Mol Log P
1.747400000000006
Version
v1,v2
In Ch Ikey
XZQXLJBNWHQGAB-OVVKAUKKSA-N
Ob Score
49.8069559749.80695649.807
Suppress
1
Tcm Name
蛇藤
Tcm Name2
SHE TENG
Mol2 Path
/TCM_database/2003_3d_all/1567.mol2
Reference
658
Num Hdonors
7
Tcm Name En
Asian Colubrina
Drug Likeness
0.093
Num Hacceptors
19
Isomeric Smiles
CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)OC(=O)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)OC(=O)C)C)(C)O)C
Molecule Weight
983.28
Canonical Smiles
CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)OC(=O)C)OC9C(C(C(CO9)O)O)O)O)OC(=O)C)C)(C)O)C
Herb Alias Names
59871-76-0Colubrinoside (Colubrina arborescens)[(2R,3R,4R,5R,6S)-6-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetateCHEBI:3826C08937Q27106205
Molecular Weight
983.14
Molecule Formula
C50H78O19
Molecular Formula
C50H78O19
Molecular Formula
C50H78O19
Num Rotatable Bonds
10
Link Ingredient Id
5482.0